CID 13427165

1,2-bis(thiophen-2-yl)ethan-1-one

Structural Information

Molecular Formula
C10H8OS2
SMILES
C1=CSC(=C1)CC(=O)C2=CC=CS2
InChI
InChI=1S/C10H8OS2/c11-9(10-4-2-6-13-10)7-8-3-1-5-12-8/h1-6H,7H2
InChIKey
XVQFNXBESFIQOH-UHFFFAOYSA-N
Compound name
1,2-dithiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.00166 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.008936 145.3
[M+Na]+ 230.990878 156.2
[M-H]- 206.994384 153.4
[M+NH4]+ 226.035483 168.8
[M+K]+ 246.964818 152.5
[M+H-H2O]+ 190.998920 140.5
[M+HCOO]- 252.999861 162.9
[M+CH3COO]- 267.015511 159.8
[M+Na-2H]- 228.976326 144.5
[M]+ 208.00111142 150.0
[M]- 208.00220858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe